1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 40617
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(cn(c(=O)cc1)Cc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1Cn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-11-4-2-1-3-9(11)7-15-8-10(13(17)18)5-6-12(15)16/h1-6,8H,7H2,(H,17,18)
• InChIKey: UTHKVSFOOCIQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid; 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 4399-77-3
• MDL Number: MFCD01935944
• PubChem SID: 162045380
• PubChem CID: 2764223

CALCULATED PROPERTIES

• Acid pKa: 3.4080284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.075785264
• LogD (pH = 7.4): -1.3967628
• Log P: 2.0041096
• Molar Refractivity: 68.3586 cm^3
• Polarizability: 25.643066 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C; 246 - 248 °C; 246-248°C
• Partition Coefficient: 2.617
• Hydrophobicity(logP): 2.441

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%